Molecule card · MolClass #18885

372

372: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18885
InChIKey: RFHXKRXZCSWUOX-KAYWLYCHSA-N
Canonical SMILES: COC(=O)C(Cc1cccc(c1)C(=N)N)C(CC(C)C)NC(=O)c2ccc(cc2)c3cccc(CN)c3
Standard InChI: InChI=1S/C30H36N4O3/c1-19(2)14-27(26(30(36)37-3)17-20-6-4-9-25(15-20)28(32)33)34-29(35)23-12-10-22(11-13-23)24-8-5-7-21(16-24)18-31/h4-13,15-16,19,26-27H,14,17-18,31H2,1-3H3,(H3,32,33)(H,34,35)/t26-,27-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)[CH]NCCCc3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

353#18866
365#18878
420#18933
433#18946
446#18959
597#19107
990#19479
2274#20726
2290#20740
3820#22193
4194#22547
4455#22799
4800#23128

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.593; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 372